(1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H22N2O5 — CID 100743849

IUPAC(1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCCCN1CCOCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C15H22N2O5/c18-14(16-4-1-5-17-6-8-21-9-7-17)12-10-2-3-11(22-10)13(12)15(19)20/h2-3,10-13H,1,4-9H2,(H,16,18)(H,19,20)/t10-,11-,12+,13-/m1/s1
InChIKeyOPQPMVOMQCIOLA-FVCCEPFGSA-N
MW310.35 g/mol
LogP-0.52
Rot. Bonds6

About (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100743849) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100743849
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCCCN1CCOCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C15H22N2O5/c18-14(16-4-1-5-17-6-8-21-9-7-17)12-10-2-3-11(22-10)13(12)15(19)20/h2-3,10-13H,1,4-9H2,(H,16,18)(H,19,20)/t10-,11-,12+,13-/m1/s1
InChIKeyOPQPMVOMQCIOLA-FVCCEPFGSA-N
XLogP-0.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715373
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
(1R,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100705260
3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68666196
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720723
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
(1S,5R)-6-(2-morpholin-4-ylethylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 134346993
4-amino-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
CID 60846570
2-amino-6-methyl-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
CID 62781177

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100743849) is (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NCCCN1CCOCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OPQPMVOMQCIOLA-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H22N2O5/c18-14(16-4-1-5-17-6-8-21-9-7-17)12-10-2-3-11(22-10)13(12)15(19)20/h2-3,10-13H,1,4-9H2,(H,16,18)(H,19,20)/t10-,11-,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(3-morpholin-4-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100743849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).